From fedc7ddd2701aebd71486d4cb9d39336fe030443 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Wed, 13 Mar 2024 14:53:57 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- aiida_cp2k/parsers/__init__.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/aiida_cp2k/parsers/__init__.py b/aiida_cp2k/parsers/__init__.py index 73063a12..440231b8 100644 --- a/aiida_cp2k/parsers/__init__.py +++ b/aiida_cp2k/parsers/__init__.py @@ -149,9 +149,11 @@ def _parse_trajectory(self, structure): for frame in parse(output_xyz_pos): _, positions = zip(*frame["atoms"]) positions_traj.append(positions) - comment_split = frame["comment"].split(',') + comment_split = frame["comment"].split(",") stepids_traj.append(int(comment_split[0].split()[-1])) - energy_index = next((i for i, s in enumerate(comment_split) if "E =" in s), None) + energy_index = next( + (i for i, s in enumerate(comment_split) if "E =" in s), None + ) energies_traj.append(float(comment_split[energy_index].split()[-1])) positions_traj = np.array(positions_traj) stepids_traj = np.array(stepids_traj)